Topological analysis of electron density in depleted homopolar chemical bonds. - Rosa Llusar; Armando Beltrán; Juan Andrés; Stéphane Noury; Bernard Silvi (J. Comput. Chem., 1999)

A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1, 5-hexadiene and its cyano derivatives. - Victor Polo 002; Juan Andrés (J. Comput. Chem., 2005)

New insights on the bridge carbon-carbon bond in propellanes: A theoretical study based on the analysis of the electron localization function. - Victor Polo 002; Juan Andrés; Bernard Silvi (J. Comput. Chem., 2007)

Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster. - Patricio González-Navarrete; Lourdes Gracia; Monica Calatayud; Juan Andrés (J. Comput. Chem., 2010)

Nature of the ring-closure process along the rearrangement of octa-1, 3, 5, 7-tetraene to cycloocta-1, 3, 5-triene from the perspective of the electron localization function and catastrophe theory. - Juan Andrés; Slawomir Berski; Luis R. Domingo; Patricio González-Navarrete (J. Comput. Chem., 2012)

Electronic fluxes during diels-alder reactions involving 1, 2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theory. - Patricio González-Navarrete; Luis R. Domingo; Juan Andrés; Slawomir Berski; Bernard Silvi (J. Comput. Chem., 2012)

New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysis. - Ignacio Viciano; Slawomir Berski; Sergio Martí; Juan Andrés (J. Comput. Chem., 2013)

Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations. - Érica Cristina Moreno Nascimento; Mónica Oliva; Katarzyna Swiderek; João Batista Lopes Martins; Juan Andrés (J. Chem. Inf. Model., 2017)

Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesterase. - Érica C. M. Nascimento; Mónica Oliva; Juan Andrés (J. Comput. Aided Mol. Des., 2018)

Nine questions on energy decomposition analysis. - Juan Andrés; Paul W. Ayers; Roberto Álvarez Boto; Ramon Carbó-Dorca; Henry Chermette; Jerzy Cioslowski; Julia Contreras-Garcia; David L. Cooper; Gernot Frenking; Carlo Gatti; Farnaz Heidar-Zadeh; Laurent Joubert; et al. (J. Comput. Chem., 2019)